GENERAL INFO

Title: 000227023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N4O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1426.90406285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1553 -7.9109 1.2638 10.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3141 -130.5461 -154.2134 37.5137 -9.8333 13.2606

JOB |

Energies

Energy Value Units
SCF Done: -1426.90403845 Eh
Zero-point correction 0.364778 Eh
Thermal correction to Energy 0.390253 Eh
Thermal correction to Enthalpy 0.391197 Eh
Thermal correction to Gibbs Free Energy 0.304269 Eh
Sum of electronic and zero-point Energies -1426.539260 Eh
Sum of electronic and thermal Energies -1426.513785 Eh
Sum of electronic and thermal Enthalpies -1426.512841 Eh
Sum of electronic and thermal Free Energies -1426.599769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0165 7.7799 -2.3160 10.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0547 -128.0069 -157.7612 -34.7913 14.0533 10.8862

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